1,3-di(propan-2-yl)imidazol-1-ium chloride

C9H17ClN2 — CID 11229242

IUPAC1,3-di(propan-2-yl)imidazol-1-ium chloride
SMILESCC(C)n1cc[n+](C(C)C)c1.[Cl-]
InChIInChI=1S/C9H17N2.ClH/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyDOFXKPAOJLLPII-UHFFFAOYSA-M
MW188.70 g/mol
LogP-1.06
Rot. Bonds2

About 1,3-di(propan-2-yl)imidazol-1-ium chloride

1,3-di(propan-2-yl)imidazol-1-ium chloride (PubChem CID 11229242) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-di(propan-2-yl)imidazol-1-ium chloride
PubChem CID11229242
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Name1,3-di(propan-2-yl)imidazol-1-ium chloride
SMILESCC(C)n1cc[n+](C(C)C)c1.[Cl-]
InChIInChI=1S/C9H17N2.ClH/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKeyDOFXKPAOJLLPII-UHFFFAOYSA-M
XLogP-1.06
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)imidazol-1-ium chloride?
The IUPAC name of 1,3-di(propan-2-yl)imidazol-1-ium chloride (CID 11229242) is 1,3-di(propan-2-yl)imidazol-1-ium chloride.
What is the SMILES notation for 1,3-di(propan-2-yl)imidazol-1-ium chloride?
The canonical SMILES for 1,3-di(propan-2-yl)imidazol-1-ium chloride is CC(C)n1cc[n+](C(C)C)c1.[Cl-].
What is the InChIKey of 1,3-di(propan-2-yl)imidazol-1-ium chloride?
The InChIKey is DOFXKPAOJLLPII-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.ClH/c1-8(2)10-5-6-11(7-10)9(3)4;/h5-9H,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,3-di(propan-2-yl)imidazol-1-ium chloride?
1,3-di(propan-2-yl)imidazol-1-ium chloride has a molecular weight of 188.70 g/mol, XLogP of -1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)imidazol-1-ium chloride is sourced from PubChem (CID 11229242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).